9H-Purin-2-amine,6-[(1-methyl-4-nitro-1H-imidazol-5-yl)thio]-
- 中文别名：硝咪硫鸟嘌呤
- 中文释义：硝咪硫鸟嘌呤;硫咪嘌呤;依米兰杂质G
- 英文别名：Thiamiprine;
6-(3-methyl-5-nitroimidazol-4-yl)sulfanyl-7H-purin-2-amine
- CAS No.：5581-52-2
- 分子式：
C9H8N8O2S
- 分子量：292.28
- 精确分子量：292.04900
- PSA：169.42000
- InChI：The Key: YFTWHEBLORWGNI-UHFFFAOYSA-N
- 分子结构式：
物化性质
- 密度：
- 2.05g/cm3
- 熔点：
- >200ºC (DEC.)
- 沸点：
- 599.6ºC at 760mmHg
- 闪点：
- 316.4ºC
- 折射率：
- 1.994
- 存储条件/存储方法：
- 库房通风低温干燥
安全信息
- 密度：
- 2.05g/cm3
- 熔点：
- >200ºC (DEC.)
- 沸点：
- 599.6ºC at 760mmHg
- 闪点：
- 316.4ºC
- 折射率：
- 1.994
- 存储条件/存储方法：
- 库房通风低温干燥
毒理性
CHEMICAL IDENTIFICATION
- RTECS NUMBER :
- UO7505000
- CHEMICAL NAME :
- Purine, 2-amino-6-((1-methyl-4-nitroimidazol-5-yl)thio)-
- CAS REGISTRY NUMBER :
- 5581-52-2
- LAST UPDATED :
- 199612
- DATA ITEMS CITED :
- 9
- MOLECULAR FORMULA :
- C9-H8-N8-O2-S
- MOLECULAR WEIGHT :
- 292.31
- WISWESSER LINE NOTATION :
- T56 BN DM FN HNJ GZ IS- DT5N CNJ C1 ENW
HEALTH HAZARD DATA
ACUTE TOXICITY DATA
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 450 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- RPTOAN Russian Pharmacology and Toxicology (English Translation). Translation of FATOAO. (Euromed Pub., 33, Woodlands Rd., Surbiton, Surrey, UK) V.30- 1967- Volume(issue)/page/year: 34,284,1971
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 136 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- RPTOAN Russian Pharmacology and Toxicology (English Translation). Translation of FATOAO. (Euromed Pub., 33, Woodlands Rd., Surbiton, Surrey, UK) V.30- 1967- Volume(issue)/page/year: 34,284,1971 ** REPRODUCTIVE DATA **
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- DOSE :
- 5040 mg/kg
- SEX/DURATION :
- male 4 week(s) pre-mating
- TOXIC EFFECTS :
- Reproductive - Paternal Effects - testes, epididymis, sperm duct
- REFERENCE :
- TOIZAG Toho Igakkai Zasshi. Journal of Medical Society of Toho University. (Toho Daigaku Igakkai, 21-16, Omori-nishi, 5-chome, Ota-ku, Tokyo 143, Japan) V.1- 1954- Volume(issue)/page/year: 32,36,1985
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Intraperitoneal
- DOSE :
- 5 mg/kg
- SEX/DURATION :
- female 7 day(s) after conception
- TOXIC EFFECTS :
- Reproductive - Fertility - post-implantation mortality (e.g. dead and/or resorbed implants per total number of implants)
- REFERENCE :
- JRPFA4 Journal of Reproduction and Fertility. (Biochemical Soc. Book Depot, POB 32, Commerce Way, Colchester, Essex CO2 8HP, UK) V.1- 1960- Volume(issue)/page/year: 4,291,1962
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Intraperitoneal
- DOSE :
- 7500 ug/kg
- SEX/DURATION :
- female 6-8 day(s) after conception
- TOXIC EFFECTS :
- Reproductive - Fertility - post-implantation mortality (e.g. dead and/or resorbed implants per total number of implants)
- REFERENCE :
- FESTAS Fertility and Sterility. (American Fertility Soc., 608 13th Ave. S, Birmingham, AL 35282) V.1- 1950- Volume(issue)/page/year: 18,7,1967
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Intraperitoneal
- DOSE :
- 15 mg/kg
- SEX/DURATION :
- female 12-14 day(s) after conception
- TOXIC EFFECTS :
- Reproductive - Effects on Embryo or Fetus - fetotoxicity (except death, e.g., stunted fetus) Reproductive - Specific Developmental Abnormalities - musculoskeletal system
- REFERENCE :
- TNEOAO Transactions of the New England Obstetrical and Gynecological Society. Volume(issue)/page/year: 18,57,1964
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Intraperitoneal
- DOSE :
- 7500 ug/kg
- SEX/DURATION :
- female 6-8 day(s) after conception
- TOXIC EFFECTS :
- Reproductive - Effects on Embryo or Fetus - fetal death
- REFERENCE :
- TNEOAO Transactions of the New England Obstetrical and Gynecological Society. Volume(issue)/page/year: 18,57,1964
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Intraperitoneal
- DOSE :
- 15 mg/kg
- SEX/DURATION :
- female 4-6 day(s) after conception
- TOXIC EFFECTS :
- Reproductive - Fertility - pre-implantation mortality (e.g. reduction in number of implants per female; total number of implants per corpora lutea)
- REFERENCE :
- TNEOAO Transactions of the New England Obstetrical and Gynecological Society. Volume(issue)/page/year: 18,57,1964
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Unreported
- DOSE :
- 42500 ug/kg
- SEX/DURATION :
- female 4-20 day(s) after conception
- TOXIC EFFECTS :
- Reproductive - Effects on Embryo or Fetus - fetotoxicity (except death, e.g., stunted fetus) Reproductive - Specific Developmental Abnormalities - other developmental abnormalities
- REFERENCE :
- CCPTAY Contraception. (Geron-X, Inc., POB 1108, Los Altos, CA 94022) V.1- 1970- Volume(issue)/page/year: 2,85,1970
海关数据
中国海关编码：2933990090
- 概述：
- 2933990090. 其他仅含氮杂原子的杂环化合物. 增值税率:17.0%. 退税率:13.0%. 监管条件:无. 最惠国关税:6.5%. 普通关税:20.0%
- 申报要素：
- 品名, 成分含量, 用途, 乌洛托品请注明外观, 6－己内酰胺请注明外观, 签约日期
- 摘要/Summary：
- 2933990090. heterocyclic compounds with nitrogen hetero-atom(s) only. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%
分子结构与计算化学数据
计算化学数据
1.疏水参数计算参考值（XlogP）:无
2.氢键供体数量:2
3.氢键受体数量:8
4.可旋转化学键数量:2
5.互变异构体数量:9
6.拓扑分子极性表面积:169
7.重原子数量:20
8.表面电荷:0
9.复杂度:381
10.同位素原子数量:0
11.确定原子立构中心数量:0
12.不确定原子立构中心数量:0
13.确定化学键立构中心数量:0
14.不确定化学键立构中心数量:0
15.共价键单元数量:1
